ChemSpider 2D Image | Viridicatin | C15H11NO2

Viridicatin

  • Molecular FormulaC15H11NO2
  • Average mass237.253 Da
  • Monoisotopic mass237.078979 Da
  • ChemSpider ID60543

More details:

Featured data source
The Merck Index Online

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

129-24-8 [RN]
2(1H)-Quinolinone, 3-hydroxy-4-phenyl- [ACD/Index Name]
2,3-Dihydroxy-4-phenylquinoline
2,3-quinolinediol, 4-phenyl-
3-Hydroxy-4-phenyl-2(1H)-chinolinon [German] [ACD/IUPAC Name]
3-Hydroxy-4-phényl-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
3-Hydroxy-4-phenyl-2(1H)-quinolinone [ACD/IUPAC Name]
3-Hydroxy-4-phenylcarbostyril
3-Hydroxy-4-phenylquinolin-2(1H)-one
Viridicatin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

45493KS618 [DBID]
UNII:45493KS618 [DBID]
AIDS089095 [DBID]
AIDS-089095 [DBID]
NSC656625 [DBID]
UNII-45493KS618 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, ; it exhibits strong antibiotic activity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:140443
      A hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, it exhibits strong antibiotic ac tivity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. ChEBI CHEBI:140443

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 476.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 242.1±28.7 °C
Index of Refraction: 1.677
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.86
ACD/KOC (pH 5.5): 405.21
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.46
ACD/KOC (pH 7.4): 386.77
Polar Surface Area: 49 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 179.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-012  (Modified Grain method)
    MP  (exp database):  268 deg C
    Subcooled liquid VP: 1.8E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1786
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.473 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.765E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -8.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1316
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8452  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3680
   Biowin6 (MITI Non-Linear Model):   0.2055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2397
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 10.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  0.00411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5783 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.593 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.2
      Log Koc:  2.180 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.375 (BCF = 2.371)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.457E+007  hours   (1.024E+006 days)
    Half-Life from Model Lake : 2.681E+008  hours   (1.117E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0922          0.813        1000       
   Water     38.3            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0868          3.24e+003    0          
     Persistence Time: 399 hr

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